Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885135" target="_blank" >RIV/60076658:12520/13:43885135 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0304885313002904" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313002904</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2013.04.060" target="_blank" >10.1016/j.jmmm.2013.04.060</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Popis výsledku v původním jazyce

The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchangecorrelation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV,and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the

Název v anglickém jazyce

Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Popis výsledku anglicky

The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchangecorrelation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV,and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

342

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

80-86

Kód UT WoS článku

000320584200013

EID výsledku v databázi Scopus

—